Interface to change the coordinates of the system (eg. during a MD or a geometry optimization). This function clears all the relevant, flags and update the needed quantities. All those operations are needed for a correct functionality of the program therefore coordinates should never be updated without passing from this interface.
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_system), | intent(inout), | target | :: | sys_obj |
System data structure |
|
real(kind=rp), | intent(in), | dimension(3,sys_obj%top%mm_atoms) | :: | new_c |
New coordinates to be updated |